methyl 4-[[5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzoate

C29H30ClN2O3+ — CID 5070450

IUPACmethyl 4-[[5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[N+]2(C)CCC3C(C2)c2cc(C)ccc2N3C(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C29H30ClN2O3/c1-19-8-13-26-23(16-19)24-18-32(2,17-20-9-11-21(12-10-20)29(34)35-3)15-14-27(24)31(26)28(33)22-6-4-5-7-25(22)30/h4-13,16,24,27H,14-15,17-18H2,1-3H3/q+1
InChIKeyWOLHNFQXEOARBI-UHFFFAOYSA-N
MW490.02 g/mol
LogP5.60
Rot. Bonds4

About methyl 4-[[5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzoate

methyl 4-[[5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzoate (PubChem CID 5070450) has the molecular formula C29H30ClN2O3+ and a molecular weight of 490.02 g/mol. Its IUPAC name is methyl 4-[[5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzoate
PubChem CID5070450
Molecular FormulaC29H30ClN2O3+
Molecular Weight490.02 g/mol
Exact Mass489.19
IUPAC Namemethyl 4-[[5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[N+]2(C)CCC3C(C2)c2cc(C)ccc2N3C(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C29H30ClN2O3/c1-19-8-13-26-23(16-19)24-18-32(2,17-20-9-11-21(12-10-20)29(34)35-3)15-14-27(24)31(26)28(33)22-6-4-5-7-25(22)30/h4-13,16,24,27H,14-15,17-18H2,1-3H3/q+1
InChIKeyWOLHNFQXEOARBI-UHFFFAOYSA-N
XLogP5.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.02
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl 4-[[5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzoate with MolForge

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Related Compounds

4-[[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzonitrile
CID 124719404
[(2R,4aR,9bR)-2-ethyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(2-chlorophenyl)methanone
CID 124720248
2-[(2R,4aR,9bR)-5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-N-(2-chlorophenyl)acetamide
CID 124720650
2-[(2S,4aR,9bR)-5-(4-fluorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-1-(2,4-dichlorophenyl)ethanone
CID 129420531
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-fluorophenyl)methanone
CID 3248954
[(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-chlorophenyl)methanone
CID 11913504
[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-phenylmethanone
CID 11914129
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-phenazin-1-ylmethanone
CID 4232185
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-methoxy-4-methylphenyl)methanone
CID 171735375
[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-ethoxyphenyl)methanone
CID 7039658
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone
CID 4603388
4-[[6-(2-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 5461463

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzoate (CID 5070450) is methyl 4-[[5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzoate is COC(=O)c1ccc(C[N+]2(C)CCC3C(C2)c2cc(C)ccc2N3C(=O)c2ccccc2Cl)cc1.
What is the InChIKey of methyl 4-[[5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzoate?
The InChIKey is WOLHNFQXEOARBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN2O3/c1-19-8-13-26-23(16-19)24-18-32(2,17-20-9-11-21(12-10-20)29(34)35-3)15-14-27(24)31(26)28(33)22-6-4-5-7-25(22)30/h4-13,16,24,27H,14-15,17-18H2,1-3H3/q+1.
What are the key properties of methyl 4-[[5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzoate?
methyl 4-[[5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzoate has a molecular weight of 490.02 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(2-chlorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methyl]benzoate is sourced from PubChem (CID 5070450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).